The VASP Manual: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
 
(151 intermediate revisions by 12 users not shown)
Line 1: Line 1:
== Getting started ==
{| cellpadding="5" cellspacing="15" style="width: 100%; border-spacing: 15px;"  
 
| style="background: #F8F4FB;"| [[Welcome|Take a tour]] || style="background: #F8F4FB;"|[[Installing VASP.6.X.X|Install VASP]] || style="background: #F8F4FB;"| [https://www.vasp.at/sign_in/registration_form/ Get a license]
 
 
 
:{| cellpadding="5" cellspacing="15"
|1) [[Installing VASP|How to Install VASP]]|| First install VASP.
|-
|2) [[Validating VASP|Test Suite and Benchmarks]]|| Next validate your installation with the test suit and benchmarks.
|-
|3) [[VASP workshop|Workshops]]|| The collection of workshops is a good place for the introduction to the basics of VASP.
|-
|4) [[Lectures_and_presentations|Lectures]]|| The collection of lectures is a good place to start as well.
|-
|-
|5) [[Tutorials|Tutorials and Examples]]|| The collection of tutorials and examples is a good place to learn the usage of VASP.
|style="background: #FCF3F4;"| [[Changelog|Release notes]] ||style="background: #FCF3F4;"| [https://www.vasp.at VASP website and news] ||style="background: #FCF3F4;"| [https://www.vasp.at/forum/ Forum]
|-
|-
|style="background: #F3FCFB;"| [https://www.vasp.at/learn/ Learn], [[:Category:Examples|examples]], [[:Category:Tutorials|Wiki tutorials]] ||style="background: #F3FCFB;"| {{py4vasp}} ||style="background: #F3FCFB;"| [https://www.vasp.at/sign_in/portal Portal]
|-
|}
|}
 
== Featured topics ==
== Input ==
{| style="width: 100%" class="sortable wikitable"
 
|-
As a minimal setup, VASP requires the user to prepare the following input files:
! scope="col" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | '''Category''' 
 
! scope="col" class="unsortable" style="padding:5px; border-style: solid; border-width: 15px; border-color: white" | ''subtopics (amongst others)''
{{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE|POSCAR}}, and {{FILE|POTCAR}}.
 
If present (in the directory where the calculation runs) the following [[The VASP Manual#Output|output files]] of previous runs may be read as restart information:
 
{{FILE|CHGCAR}} and/or {{FILE|WAVECAR}}.
 
If present (in the directory where the calculation runs) the following file leads to a "soft" stop of the calculation:
 
{{FILE|STOPCAR}}.
 
Some specific features of VASP require additional [[The VASP Manual#Output|output files]] from previous runs to be present:
 
== Output ==
 
The main output file of VASP is the {{FILE|OUTCAR}} file.
 
The {{FILE|OSZICAR}} file ...
 
:{| cellpadding="5" cellspacing="15"
| {{FILE|CHGCAR}} || {{FILE|WAVECAR}} || {{FILE|CHG}} || {{FILE|WAVEDER}}
|-
|-
| {{FILE|CONTCAR}} || {{FILE|XDATCAR}} || {{FILE|EIGENVAL}} || {{FILE|IBZKPT}}
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Theory| Theoretical background]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Pseudopotentials]], [[projector-augmented-wave formalism| PAW formalism]],  [[phonons]], [[Machine_learning_force_field:_Theory |machine learning force fields]], [[Hybrid functionals: formalism|hybrid functionals]], [[GW approximation of Hedin's equations|GW approximation]], etc.
|-
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Calculation setup| Calculation setup]] || style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white" | [[Installation]], [[input files]], [[pseudopotentials]], [[:Category:Output Files|output files]], [[:Category:INCAR tag|INCAR tags]], [[:Category:Howto|How to's]], etc.
|-
|-
| {{FILE|DOSCAR}} || {{FILE|PROCAR}} || {{FILE|PROOUT}} || {{FILE|PCDAT}}
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"|[[:Category:Electronic minimization| Electronic minimization]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Self-consistency cycle]], [[blocked-Davidson algorithm]], [[RMM-DIIS]], [[direct optimization of the orbitals]], [[preconditioning]], [[density mixing]], etc.
|-
|-
| {{FILE|ELFCAR}} || {{FILE|PARCHG}} || {{FILE|LOCPOT}} || {{FILE|TMPCAR}}
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Electronic ground-state properties| Electronic ground-state properties]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Band structure|Band structure]], [[:Category:Density of states |density of states]], partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[:Category:Electrostatics |electrostatics]], [[:Category:Charge density|charge density]], [[:Category:Potential|potential]], etc.
|-
|-
| {{FILE|vasprun.xml}} || {{FILE|Wxxxx.tmp}} || {{FILE|WFULLxxxx.tmp}} || {{FILE|BSEFATBAND}}
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Magnetism| Spin degree of freedom]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
|}
 
== Features ==
:{| cellpadding="5" cellspacing="15"
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc.
|-
|-
| [[:Category:Electronic Minimization| Electronic Minimization]]||  
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Exchange-correlation functionals|Exchange-correlation functionals]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:GGA|LDA]], [[:Category:GGA|GGA]], [[:Category:meta-GGA|meta-GGA]], [[:Category:DFT+U|DFT+U]], [[:Category:Hybrid functionals|hybrid functionals]], [[:Category:van_der_Waals_functionals|van der Waals functionals]].
|-
|-
| [[:Category:XC Functionals| XC Functionals]]||  
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Symmetry| Symmetry and structure]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Crystal symmetry, [[:Category:Crystal momentum|reciprocal space]], surfaces, pair-correlation function for liquids, etc.
|-
|-
| [[:Category:Hybrids| Hybrid Functionals]]||  
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ionic minimization| Ionic mimimization]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Structure optimization]], ionic-mimimization methods, [[:Category:Forces|forces]], [[:Category:Transition States|transition states]], etc.
|-
|-
| [[:Category:Structural Optimization| Structural Optimization]]||
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Molecular dynamics| Molecular dynamics]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Barostats, [[:Category:Thermostats|thermostats]], [[:Category:Ensembles|ensembles]], etc.
|-
|-
| [[:Category:Vibrational Properties| Vibrational Properties]]||
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Ensemble properties| Ensemble properties]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
|-
|-
| [[:Category:Dynamics| Molecular Dynamics]]||
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Advanced molecular-dynamics sampling| Advanced molecular-dynamics sampling]] ||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[Interface pinning]], [[constrained molecular dynamics]], [[metadynamics]], [[thermodynamic integration]], etc.
|-
|-
| [[:Category:Dielectric Properties| Dielectric Properties]]||
|style="background: #F3FCFB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Machine-learned force fields| Machine-learned force fields]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Training and application of force fields. 
|-
|-
| [[:Category:Linear Response| Linear Response]]||
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Phonons| Phonons]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Lattice vibrations, [[:Category:Electron-phonon_interactions | electron-phonon interactions]].
|-
|-
| [[:Category:NMR| NMR]]||
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Linear response| Response theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Static and frequency-dependent [[:Category:Dielectric properties|dielectric properties]], Berry phases, spectroscopy (UV, VIS, X-ray), [[:Category:Phonons|phonons]], etc.
|-
|-
| [[:Category:Many-Body Perturbation Theory| Many-Body Perturbation Theory]]||
|style="background: #F0F4FF; padding:5px; border-style: solid; border-width: 15px; border-color: white"|  [[:Category:Many-body perturbation theory| Many-body perturbation theory]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| ACFDT, BSE, GW, MP2, CRPA.
|-
|-
| [[:Category:Magnetism| Magnetism]]||
<!--| [[:Category:Defects| Defects and doping]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Dipole corrections for defects in solids, VCA, etc.
|- -->
<!-- | [[:Category:Core states| Core states]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Frozen-core approximation, X-ray abpsorption spectra (SCH calculations), ICORELEVEL, etc.
|- -->
|style="background: #FCF3F4; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Wannier functions| Localized basis and projection]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| Obtaining [[Wannier functions]], SCDM, partial DOS and on-site charge and magnetization ({{TAG|LORBIT}}), [[Constrained-random-phase approximation]]
|-
|-
| [[:Category:Surfaces| Surfaces]]||
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Performance| Performance]]||style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:Parallelization| Parallelization]], [[:Category:Memory|memory management]], profiling, etc.
<!---
|-
|-
| [[:Category:Defects| Defects]]||
|style="background: #F8F4FB; padding:5px; border-style: solid; border-width: 15px; border-color: white"| [[:Category:VASP6|Outlook]]|| style="background: white; padding:5px; border-style: solid; border-width: 15px; border-color: white"|Features that will only be available in VASP.6.X.
|-
|-
| [[:Category:Molecules| Molecules]]||
--->
|}
|}
== Visualisation and Postprocessing ==
Here we can link to postprocessing programs and script, visualization tools, etc etc.


== Support ==
== Support ==
If you have questions or run into trouble, please have a look and/or post a question at the [http://cms.mpi.univie.ac.at/vasp-forum/forum.php VASP forum].
If you have questions or run into trouble, please have a look at the [[Known issues|known issues]] and/or post a question on the [https://www.vasp.at/forum/ VASP Forum].
 
{{NB|mind|We offer support on a courtesy basis only, not as a contractual service.}}
Requests for support from the VASP group are to be directed WITHOUT EXCEPTION to the official VASP email address: [mailto:vasp.materialphysik@univie.ac.at vasp.materialphysik@univie.ac.at].
 
Please note: we offer support on a courtesy base only, not as a contractual service.


----
----
[[The VASP Manual#toc|Back to the top]]
[[The VASP Manual#toc|Back to the top]]

Latest revision as of 11:40, 21 October 2024

Take a tour Install VASP Get a license
Release notes VASP website and news Forum
Learn, examples, Wiki tutorials py4vasp Portal

Featured topics

Category subtopics (amongst others)
Theoretical background Pseudopotentials, PAW formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc.
Calculation setup Installation, input files, pseudopotentials, output files, INCAR tags, How to's, etc.
Electronic minimization Self-consistency cycle, blocked-Davidson algorithm, RMM-DIIS, direct optimization of the orbitals, preconditioning, density mixing, etc.
Electronic ground-state properties Band structure, density of states, partial DOS and on-site charge and magnetization (LORBIT), electrostatics, charge density, potential, etc.
Spin degree of freedom Spin-orbit coupling, noncollinear magnetism, spin spirals, constrained magnetism, etc.
Exchange-correlation functionals LDA, GGA, meta-GGA, DFT+U, hybrid functionals, van der Waals functionals.
Symmetry and structure Crystal symmetry, reciprocal space, surfaces, pair-correlation function for liquids, etc.
Ionic mimimization Structure optimization, ionic-mimimization methods, forces, transition states, etc.
Molecular dynamics Barostats, thermostats, ensembles, etc.
Ensemble properties Monitoring geometric parameters, pair-correlation function, thermal conductivity, diffusion, etc.
Advanced molecular-dynamics sampling Interface pinning, constrained molecular dynamics, metadynamics, thermodynamic integration, etc.
Machine-learned force fields Training and application of force fields.
Phonons Lattice vibrations, electron-phonon interactions.
Response theory Static and frequency-dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray), phonons, etc.
Many-body perturbation theory ACFDT, BSE, GW, MP2, CRPA.
Localized basis and projection Obtaining Wannier functions, SCDM, partial DOS and on-site charge and magnetization (LORBIT), Constrained-random-phase approximation
Performance Parallelization, memory management, profiling, etc.

Support

If you have questions or run into trouble, please have a look at the known issues and/or post a question on the VASP Forum.

Mind: We offer support on a courtesy basis only, not as a contractual service.

Back to the top

Retrieved from "https://www.vasp.at/wiki/index.php?title=The_VASP_Manual&oldid=27296"